compound 20f [PMID: 21536438]   Click here for help

GtoPdb Ligand ID: 5750

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 86.67
Molecular weight 426.23
XLogP 4.11
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(N1C2CCC1CC(C2)Oc1ncnc(c1C)Oc1cccnc1C)OC(C)(C)C
Isomeric SMILES O=C(N1[C@H]2CC[C@H]1CC(C2)Oc1ncnc(c1C)Oc1cccnc1C)OC(C)(C)C
InChI InChI=1S/C23H30N4O4/c1-14-20(25-13-26-21(14)30-19-7-6-10-24-15(19)2)29-18-11-16-8-9-17(12-18)27(16)22(28)31-23(3,4)5/h6-7,10,13,16-18H,8-9,11-12H2,1-5H3/t16-,17-/m0/s1
InChI Key YKEGUYTXACKXKS-IRXDYDNUSA-N
References
1. Xia Y, Chackalamannil S, Greenlee WJ, Jayne C, Neustadt B, Stamford A, Vaccaro H, Xu XL, Baker H, O'Neill K et al.. (2011)
Discovery of a nortropanol derivative as a potent and orally active GPR119 agonist for type 2 diabetes.
Bioorg Med Chem Lett, 21 (11): 3290-6. [PMID:21536438]